REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2x3t_1_B DATA FIRST_RESID 3 DATA SEQUENCE cGEQGSNMEc PNNLccSQYG YcGMGGDYcG KXcQNGAcWT SKRcGSQAGG DATA SEQUENCE ATcTNNQccS QYGYcGFGAE YcGAGcQGGP cRADIKcGSQ AGGKLcPNNL DATA SEQUENCE ccSQWGFcGL GSEFcGGGcQ SGAcSTDKPc GKDAGGRVcT NNYccSKWGS DATA SEQUENCE cGIGPGYcGA GcQSGGcD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.052 174.090 -0.064 0.000 1.270 3 c CA 0.000 56.286 56.329 -0.072 0.000 1.963 3 c CB 0.000 42.475 42.510 -0.058 0.000 2.134 4 G N 3.475 112.254 108.800 -0.034 0.000 2.552 4 G HA2 -0.239 3.734 3.960 0.023 0.000 0.265 4 G HA3 -0.239 3.734 3.960 0.023 0.000 0.265 4 G C 0.727 175.610 174.900 -0.029 0.000 1.234 4 G CA 1.274 46.357 45.100 -0.027 0.000 0.944 4 G HN 2.076 nan 8.290 nan 0.000 0.568 5 E N -0.348 119.836 120.200 -0.027 0.000 2.153 5 E HA -0.134 4.229 4.350 0.023 0.000 0.194 5 E C 2.704 179.289 176.600 -0.025 0.000 0.988 5 E CA 2.435 58.822 56.400 -0.021 0.000 0.811 5 E CB -0.329 29.360 29.700 -0.018 0.000 0.746 5 E HN 0.579 nan 8.360 nan 0.000 0.466 6 Q N -1.227 118.550 119.800 -0.038 0.000 2.435 6 Q HA 0.190 4.544 4.340 0.023 0.000 0.207 6 Q C 1.537 177.502 176.000 -0.058 0.000 0.956 6 Q CA 1.095 56.869 55.803 -0.050 0.000 0.917 6 Q CB 0.531 29.221 28.738 -0.079 0.000 0.997 6 Q HN 0.367 nan 8.270 nan 0.000 0.497 7 G N -1.312 107.456 108.800 -0.052 0.000 4.543 7 G HA2 0.287 4.261 3.960 0.023 0.000 0.286 7 G HA3 0.287 4.261 3.960 0.023 0.000 0.286 7 G C -0.526 174.359 174.900 -0.025 0.000 1.112 7 G CA -0.343 44.729 45.100 -0.045 0.000 0.870 7 G HN -0.015 nan 8.290 nan 0.000 0.540 8 S N 1.203 116.893 115.700 -0.018 0.000 3.783 8 S HA -0.202 4.282 4.470 0.023 0.000 0.360 8 S C 0.877 175.473 174.600 -0.006 0.000 1.006 8 S CA 0.597 58.792 58.200 -0.008 0.000 1.115 8 S CB -1.427 61.771 63.200 -0.003 0.000 0.893 8 S HN 0.936 nan 8.310 nan 0.000 0.475 9 N N -2.367 116.327 118.700 -0.010 0.000 2.725 9 N HA -0.194 4.559 4.740 0.023 0.000 0.249 9 N C -0.128 175.379 175.510 -0.005 0.000 1.103 9 N CA 1.404 54.450 53.050 -0.006 0.000 0.707 9 N CB -1.099 37.387 38.487 -0.001 0.000 1.043 9 N HN 0.618 nan 8.380 nan 0.000 0.553 10 M N 0.970 120.564 119.600 -0.010 0.000 2.243 10 M HA 0.154 4.647 4.480 0.023 0.000 0.341 10 M C 0.620 176.918 176.300 -0.003 0.000 1.130 10 M CA 0.566 55.862 55.300 -0.007 0.000 1.162 10 M CB 0.436 33.027 32.600 -0.015 0.000 1.497 10 M HN 0.078 nan 8.290 nan 0.000 0.456 11 E N 1.284 121.486 120.200 0.002 0.000 2.244 11 E HA 0.411 4.775 4.350 0.023 0.000 0.266 11 E C -1.090 175.515 176.600 0.007 0.000 0.914 11 E CA -0.915 55.490 56.400 0.008 0.000 0.794 11 E CB 1.474 31.183 29.700 0.015 0.000 1.210 11 E HN 0.629 nan 8.360 nan 0.000 0.414 12 c N 2.336 120.942 118.600 0.009 0.000 2.520 12 c HA 0.374 4.957 4.570 0.023 0.000 0.376 12 c C -1.950 172.142 174.090 0.002 0.000 1.268 12 c CA -1.206 55.125 56.329 0.003 0.000 2.414 12 c CB -0.511 41.998 42.510 -0.002 0.000 2.521 12 c HN 0.579 nan 8.230 nan 0.000 0.618 13 P HA 0.212 nan 4.420 nan 0.000 0.274 13 P C -0.413 176.881 177.300 -0.010 0.000 1.231 13 P CA 0.042 63.138 63.100 -0.007 0.000 0.790 13 P CB 0.049 31.743 31.700 -0.011 0.000 0.951 14 N N 1.974 120.666 118.700 -0.012 0.000 2.699 14 N HA -0.242 4.512 4.740 0.023 0.000 0.256 14 N C -0.364 175.141 175.510 -0.008 0.000 0.993 14 N CA 0.309 53.347 53.050 -0.019 0.000 0.759 14 N CB -1.632 36.841 38.487 -0.025 0.000 0.906 14 N HN 0.457 nan 8.380 nan 0.000 0.541 15 N N -1.862 116.845 118.700 0.012 0.000 2.681 15 N HA -0.218 4.535 4.740 0.023 0.000 0.250 15 N C -0.235 175.289 175.510 0.023 0.000 1.133 15 N CA 0.993 54.066 53.050 0.038 0.000 0.732 15 N CB -0.734 37.787 38.487 0.056 0.000 1.107 15 N HN 0.560 nan 8.380 nan 0.000 0.559 16 L N 0.281 121.503 121.223 -0.001 0.000 2.482 16 L HA 0.016 4.370 4.340 0.023 0.000 0.273 16 L C 0.952 177.814 176.870 -0.015 0.000 1.228 16 L CA 0.121 54.946 54.840 -0.026 0.000 0.827 16 L CB 0.392 42.416 42.059 -0.058 0.000 1.099 16 L HN 0.151 nan 8.230 nan 0.000 0.494 17 c N 1.548 120.131 118.600 -0.029 0.000 2.369 17 c HA 0.226 4.810 4.570 0.023 0.000 0.358 17 c C 0.503 174.626 174.090 0.055 0.000 1.274 17 c CA -1.072 55.257 56.329 0.000 0.000 1.935 17 c CB 0.430 42.922 42.510 -0.030 0.000 2.431 17 c HN 0.789 nan 8.230 nan 0.000 0.545 18 c N 5.352 123.985 118.600 0.055 0.000 2.265 18 c HA 0.535 5.119 4.570 0.023 0.000 0.332 18 c C 1.026 175.167 174.090 0.084 0.000 1.248 18 c CA -0.239 56.145 56.329 0.091 0.000 1.727 18 c CB -1.290 41.243 42.510 0.038 0.000 2.348 18 c HN 1.073 nan 8.230 nan 0.000 0.519 19 S N 4.053 119.855 115.700 0.170 0.000 2.589 19 S HA 0.098 4.582 4.470 0.023 0.000 0.265 19 S C 1.254 175.804 174.600 -0.083 0.000 1.342 19 S CA 0.414 58.616 58.200 0.003 0.000 1.005 19 S CB 0.920 64.085 63.200 -0.058 0.000 0.909 19 S HN 1.143 nan 8.310 nan 0.000 0.555 20 Q N -0.067 119.572 119.800 -0.268 0.000 2.297 20 Q HA -0.131 4.223 4.340 0.023 0.000 0.208 20 Q C 0.978 176.806 176.000 -0.287 0.000 0.981 20 Q CA 1.592 57.192 55.803 -0.338 0.000 0.876 20 Q CB -1.592 26.837 28.738 -0.515 0.000 0.921 20 Q HN 0.960 nan 8.270 nan 0.000 0.446 21 Y N 0.726 121.048 120.300 0.036 0.000 2.466 21 Y HA 0.527 5.090 4.550 0.022 0.000 0.272 21 Y C 1.822 177.735 175.900 0.021 0.000 1.169 21 Y CA -0.590 57.559 58.100 0.082 0.000 1.285 21 Y CB 0.061 38.625 38.460 0.173 0.000 1.078 21 Y HN 0.433 nan 8.280 nan 0.000 0.523 22 G N -0.316 108.530 108.800 0.076 0.000 2.255 22 G HA2 -0.272 3.702 3.960 0.023 0.000 0.239 22 G HA3 -0.272 3.702 3.960 0.023 0.000 0.239 22 G C -0.784 173.950 174.900 -0.276 0.000 1.083 22 G CA -0.525 44.513 45.100 -0.104 0.000 0.826 22 G HN 0.315 nan 8.290 nan 0.000 0.493 23 Y N -1.172 119.213 120.300 0.142 0.000 2.462 23 Y HA 0.567 5.130 4.550 0.021 0.000 0.346 23 Y C 1.008 177.026 175.900 0.196 0.000 0.976 23 Y CA -1.095 57.108 58.100 0.173 0.000 1.044 23 Y CB 1.505 40.108 38.460 0.237 0.000 1.230 23 Y HN 0.295 nan 8.280 nan 0.000 0.455 24 c N 2.494 121.228 118.600 0.224 0.000 2.585 24 c HA 0.747 5.331 4.570 0.023 0.000 0.406 24 c C 1.018 175.006 174.090 -0.171 0.000 1.312 24 c CA 0.353 56.714 56.329 0.055 0.000 1.924 24 c CB -0.728 41.788 42.510 0.010 0.000 2.578 24 c HN 1.055 nan 8.230 nan 0.000 0.580 25 G N 2.376 110.878 108.800 -0.497 0.000 2.694 25 G HA2 0.694 4.668 3.960 0.023 0.000 0.246 25 G HA3 0.694 4.668 3.960 0.023 0.000 0.246 25 G C -1.602 172.866 174.900 -0.720 0.000 1.205 25 G CA -0.350 44.004 45.100 -1.242 0.000 0.891 25 G HN 0.580 nan 8.290 nan 0.000 0.515 26 M N -0.452 118.735 119.600 -0.688 0.000 2.373 26 M HA 0.589 5.083 4.480 0.023 0.000 0.290 26 M C -0.476 175.853 176.300 0.049 0.000 1.143 26 M CA 1.141 56.344 55.300 -0.162 0.000 0.949 26 M CB 1.716 34.256 32.600 -0.100 0.000 1.756 26 M HN 2.581 nan 8.290 nan 0.000 0.494 27 G N 2.992 111.831 108.800 0.065 0.000 3.277 27 G HA2 0.377 4.351 3.960 0.023 0.000 0.684 27 G HA3 0.377 4.351 3.960 0.023 0.000 0.684 27 G C 0.705 175.583 174.900 -0.037 0.000 0.923 27 G CA 0.498 45.678 45.100 0.133 0.000 0.779 27 G HN 2.337 nan 8.290 nan 0.000 0.508 28 G N 2.704 111.198 108.800 -0.510 0.000 4.011 28 G HA2 -0.401 3.573 3.960 0.023 0.000 0.348 28 G HA3 -0.401 3.573 3.960 0.023 0.000 0.348 28 G C 1.135 175.841 174.900 -0.323 0.000 1.310 28 G CA 1.312 46.181 45.100 -0.385 0.000 1.056 28 G HN 1.484 nan 8.290 nan 0.000 0.728 29 D N 0.542 120.829 120.400 -0.187 0.000 2.403 29 D HA 0.158 4.811 4.640 0.023 0.000 0.227 29 D C 1.527 177.463 176.300 -0.607 0.000 0.995 29 D CA 1.242 55.030 54.000 -0.353 0.000 0.928 29 D CB -0.115 40.454 40.800 -0.384 0.000 0.887 29 D HN 0.642 nan 8.370 nan 0.000 0.529 30 Y N -2.196 117.973 120.300 -0.218 0.000 2.640 30 Y HA 0.147 4.714 4.550 0.027 0.000 0.274 30 Y C 1.928 177.640 175.900 -0.312 0.000 1.164 30 Y CA -0.179 57.805 58.100 -0.194 0.000 1.189 30 Y CB 0.264 38.650 38.460 -0.124 0.000 1.333 30 Y HN -0.043 nan 8.280 nan 0.000 0.494 31 c N 0.639 118.990 118.600 -0.415 0.000 2.791 31 c HA 0.487 5.071 4.570 0.023 0.000 0.270 31 c C 1.924 175.489 174.090 -0.875 0.000 1.257 31 c CA 0.181 56.078 56.329 -0.721 0.000 1.699 31 c CB -1.292 40.530 42.510 -1.148 0.000 1.904 31 c HN 0.611 nan 8.230 nan 0.000 0.603 32 G N 1.120 109.517 108.800 -0.671 0.000 3.022 32 G HA2 0.472 4.445 3.960 0.023 0.000 0.157 32 G HA3 0.472 4.445 3.960 0.023 0.000 0.157 32 G C 0.593 175.407 174.900 -0.144 0.000 1.691 32 G CA 0.578 45.461 45.100 -0.362 0.000 1.079 32 G HN 0.546 nan 8.290 nan 0.000 0.549 36 Q N 2.642 122.418 119.800 -0.041 0.000 2.141 36 Q HA 0.181 4.534 4.340 0.023 0.000 0.194 36 Q C 0.553 176.547 176.000 -0.011 0.000 0.975 36 Q CA 1.067 56.854 55.803 -0.026 0.000 0.834 36 Q CB 0.171 28.893 28.738 -0.026 0.000 0.916 36 Q HN 0.902 nan 8.270 nan 0.000 0.484 37 N N -1.288 117.410 118.700 -0.004 0.000 3.278 37 N HA 0.540 5.293 4.740 0.023 0.000 0.307 37 N C 0.252 175.770 175.510 0.013 0.000 1.551 37 N CA 0.106 53.160 53.050 0.006 0.000 0.794 37 N CB 0.784 39.275 38.487 0.007 0.000 1.770 37 N HN 0.261 nan 8.380 nan 0.000 0.612 38 G N -0.377 108.438 108.800 0.024 0.000 2.545 38 G HA2 0.225 4.199 3.960 0.023 0.000 0.240 38 G HA3 0.225 4.199 3.960 0.023 0.000 0.240 38 G C -0.538 174.392 174.900 0.050 0.000 1.172 38 G CA 0.678 45.800 45.100 0.036 0.000 0.949 38 G HN 1.521 nan 8.290 nan 0.000 0.574 39 A N -0.417 122.433 122.820 0.051 0.000 3.257 39 A HA 0.575 4.908 4.320 0.023 0.000 0.308 39 A C 0.703 178.340 177.584 0.088 0.000 1.175 39 A CA 0.630 52.717 52.037 0.083 0.000 1.018 39 A CB -0.758 18.305 19.000 0.105 0.000 1.088 39 A HN 1.569 nan 8.150 nan 0.000 0.567 40 c N 0.441 119.073 118.600 0.054 0.000 2.634 40 c HA -0.020 4.563 4.570 0.023 0.000 0.417 40 c C 1.435 175.637 174.090 0.187 0.000 1.334 40 c CA -0.255 56.096 56.329 0.036 0.000 1.829 40 c CB -0.904 41.621 42.510 0.026 0.000 2.665 40 c HN 0.826 nan 8.230 nan 0.000 0.614 41 W N 1.362 122.681 121.300 0.031 0.000 2.374 41 W HA -0.016 4.657 4.660 0.021 0.000 0.288 41 W C 1.283 177.817 176.519 0.025 0.000 1.218 41 W CA 0.851 58.211 57.345 0.025 0.000 1.245 41 W CB -1.251 28.224 29.460 0.024 0.000 1.126 41 W HN 0.515 nan 8.180 nan 0.000 0.545 42 T N 1.572 116.277 114.554 0.251 0.000 2.811 42 T HA 0.260 4.624 4.350 0.023 0.000 0.309 42 T C 0.260 175.049 174.700 0.147 0.000 1.005 42 T CA -0.285 61.915 62.100 0.167 0.000 0.955 42 T CB 0.684 69.632 68.868 0.134 0.000 0.970 42 T HN -0.245 nan 8.240 nan 0.000 0.496 43 S N 4.543 120.338 115.700 0.159 0.000 2.558 43 S HA 0.054 4.538 4.470 0.023 0.000 0.293 43 S C 0.719 175.443 174.600 0.206 0.000 1.292 43 S CA -0.304 58.005 58.200 0.182 0.000 1.063 43 S CB 0.294 63.638 63.200 0.239 0.000 0.831 43 S HN 0.403 nan 8.310 nan 0.000 0.499 44 K N 2.684 123.167 120.400 0.138 0.000 2.185 44 K HA 0.311 4.644 4.320 0.023 0.000 0.271 44 K C 0.444 177.079 176.600 0.059 0.000 1.013 44 K CA -0.599 55.739 56.287 0.085 0.000 0.943 44 K CB 0.453 32.977 32.500 0.039 0.000 0.998 44 K HN 0.438 nan 8.250 nan 0.000 0.468 45 R N 0.448 120.933 120.500 -0.024 0.000 2.637 45 R HA 0.342 4.696 4.340 0.023 0.000 0.269 45 R C 0.575 176.818 176.300 -0.095 0.000 1.089 45 R CA -0.368 55.643 56.100 -0.148 0.000 1.177 45 R CB -0.080 30.118 30.300 -0.171 0.000 1.091 45 R HN 1.007 nan 8.270 nan 0.000 0.540 46 c N -3.705 114.821 118.600 -0.122 0.000 3.253 46 c HA 0.784 5.368 4.570 0.023 0.000 0.362 46 c C 0.714 174.761 174.090 -0.071 0.000 1.487 46 c CA -0.122 56.166 56.329 -0.068 0.000 1.179 46 c CB 0.710 43.199 42.510 -0.034 0.000 1.660 46 c HN 1.100 nan 8.230 nan 0.000 0.438 47 G N 1.163 109.936 108.800 -0.045 0.000 2.578 47 G HA2 -0.042 3.931 3.960 0.023 0.000 0.275 47 G HA3 -0.042 3.931 3.960 0.023 0.000 0.275 47 G C 0.547 175.419 174.900 -0.046 0.000 1.271 47 G CA 0.878 45.954 45.100 -0.039 0.000 0.941 47 G HN 2.681 nan 8.290 nan 0.000 0.564 48 S N -0.596 115.077 115.700 -0.045 0.000 3.048 48 S HA 0.291 4.775 4.470 0.023 0.000 0.254 48 S C 1.056 175.625 174.600 -0.051 0.000 1.084 48 S CA 1.463 59.637 58.200 -0.043 0.000 1.195 48 S CB 0.383 63.559 63.200 -0.040 0.000 0.870 48 S HN 0.697 nan 8.310 nan 0.000 0.483 49 Q N -0.104 119.657 119.800 -0.065 0.000 2.113 49 Q HA 0.516 4.869 4.340 0.023 0.000 0.225 49 Q C 0.263 176.218 176.000 -0.074 0.000 0.786 49 Q CA 0.495 56.253 55.803 -0.074 0.000 0.989 49 Q CB 1.465 30.135 28.738 -0.112 0.000 1.174 49 Q HN 0.612 nan 8.270 nan 0.000 0.470 50 A N -0.020 122.761 122.820 -0.065 0.000 3.453 50 A HA 0.593 4.927 4.320 0.023 0.000 0.262 50 A C 0.691 178.251 177.584 -0.039 0.000 1.026 50 A CA -0.121 51.883 52.037 -0.054 0.000 0.938 50 A CB -0.487 18.474 19.000 -0.066 0.000 1.246 50 A HN 0.312 nan 8.150 nan 0.000 0.546 51 G N 0.013 108.794 108.800 -0.032 0.000 2.296 51 G HA2 0.090 4.063 3.960 0.023 0.000 0.282 51 G HA3 0.090 4.063 3.960 0.023 0.000 0.282 51 G C 1.642 176.527 174.900 -0.025 0.000 1.014 51 G CA 1.213 46.298 45.100 -0.025 0.000 0.812 51 G HN 2.516 nan 8.290 nan 0.000 0.508 52 G N -1.788 106.994 108.800 -0.029 0.000 2.198 52 G HA2 0.140 4.113 3.960 0.023 0.000 0.260 52 G HA3 0.140 4.113 3.960 0.023 0.000 0.260 52 G C 0.854 175.740 174.900 -0.023 0.000 1.025 52 G CA 1.088 46.172 45.100 -0.026 0.000 0.769 52 G HN 2.298 nan 8.290 nan 0.000 0.507 53 A N -0.316 122.488 122.820 -0.026 0.000 2.429 53 A HA 0.719 5.053 4.320 0.023 0.000 0.242 53 A C 1.012 178.583 177.584 -0.021 0.000 1.088 53 A CA 1.190 53.214 52.037 -0.023 0.000 0.784 53 A CB 0.303 19.288 19.000 -0.025 0.000 1.038 53 A HN 1.904 nan 8.150 nan 0.000 0.501 54 T N -1.615 112.929 114.554 -0.016 0.000 2.888 54 T HA 0.494 4.857 4.350 0.023 0.000 0.284 54 T C -0.126 174.565 174.700 -0.014 0.000 1.017 54 T CA -0.758 61.334 62.100 -0.013 0.000 1.022 54 T CB 0.629 69.492 68.868 -0.008 0.000 1.013 54 T HN 0.665 nan 8.240 nan 0.000 0.465 55 c N 3.675 122.264 118.600 -0.018 0.000 2.662 55 c HA 0.519 5.102 4.570 0.023 0.000 0.420 55 c C 1.770 175.848 174.090 -0.020 0.000 1.314 55 c CA -0.454 55.859 56.329 -0.026 0.000 1.963 55 c CB -0.468 42.010 42.510 -0.053 0.000 2.686 55 c HN 1.095 nan 8.230 nan 0.000 0.609 56 T N 0.179 114.724 114.554 -0.014 0.000 2.788 56 T HA 0.322 4.685 4.350 0.023 0.000 0.280 56 T C 0.377 175.083 174.700 0.010 0.000 0.984 56 T CA -0.358 61.742 62.100 0.001 0.000 0.972 56 T CB 0.189 69.060 68.868 0.005 0.000 1.039 56 T HN 0.774 nan 8.240 nan 0.000 0.530 57 N N 0.502 119.223 118.700 0.034 0.000 2.753 57 N HA -0.203 4.551 4.740 0.023 0.000 0.251 57 N C -0.151 175.429 175.510 0.117 0.000 1.097 57 N CA 0.794 53.888 53.050 0.073 0.000 0.786 57 N CB -1.827 36.717 38.487 0.094 0.000 1.137 57 N HN 0.752 nan 8.380 nan 0.000 0.566 58 N N -1.140 117.602 118.700 0.072 0.000 2.747 58 N HA -0.200 4.554 4.740 0.023 0.000 0.249 58 N C -0.661 174.893 175.510 0.074 0.000 1.107 58 N CA 1.207 54.309 53.050 0.087 0.000 0.707 58 N CB -0.876 37.685 38.487 0.123 0.000 1.054 58 N HN 0.673 nan 8.380 nan 0.000 0.555 59 Q N -0.517 119.219 119.800 -0.107 0.000 2.382 59 Q HA 0.344 4.698 4.340 0.023 0.000 0.229 59 Q C 0.106 175.883 176.000 -0.370 0.000 1.006 59 Q CA -0.047 55.430 55.803 -0.543 0.000 0.916 59 Q CB 1.098 29.532 28.738 -0.506 0.000 1.235 59 Q HN 0.290 nan 8.270 nan 0.000 0.512 60 c N 0.971 119.275 118.600 -0.493 0.000 2.452 60 c HA 0.275 4.858 4.570 0.023 0.000 0.379 60 c C 0.367 174.458 174.090 0.001 0.000 1.275 60 c CA -0.905 55.340 56.329 -0.139 0.000 2.056 60 c CB 0.116 42.611 42.510 -0.026 0.000 2.506 60 c HN 0.782 nan 8.230 nan 0.000 0.560 61 c N 5.346 123.977 118.600 0.051 0.000 2.265 61 c HA 0.556 5.140 4.570 0.023 0.000 0.332 61 c C 0.975 175.136 174.090 0.119 0.000 1.248 61 c CA -0.344 56.045 56.329 0.099 0.000 1.727 61 c CB -1.196 41.337 42.510 0.038 0.000 2.348 61 c HN 1.073 nan 8.230 nan 0.000 0.519 62 S N 4.448 120.251 115.700 0.172 0.000 2.598 62 S HA 0.062 4.545 4.470 0.023 0.000 0.256 62 S C 1.043 175.686 174.600 0.070 0.000 1.350 62 S CA 0.062 58.309 58.200 0.078 0.000 0.984 62 S CB 0.482 63.658 63.200 -0.039 0.000 0.930 62 S HN 0.912 nan 8.310 nan 0.000 0.577 63 Q N -0.547 119.262 119.800 0.015 0.000 2.515 63 Q HA -0.031 4.323 4.340 0.023 0.000 0.212 63 Q C 0.186 176.023 176.000 -0.272 0.000 0.970 63 Q CA 1.188 56.902 55.803 -0.149 0.000 0.941 63 Q CB -0.645 27.941 28.738 -0.253 0.000 0.998 63 Q HN 0.878 nan 8.270 nan 0.000 0.518 64 Y N -0.053 120.274 120.300 0.044 0.000 2.467 64 Y HA 0.377 4.939 4.550 0.021 0.000 0.250 64 Y C 1.128 177.034 175.900 0.009 0.000 1.155 64 Y CA -0.112 58.054 58.100 0.110 0.000 1.249 64 Y CB 1.206 39.822 38.460 0.260 0.000 1.146 64 Y HN 0.245 nan 8.280 nan 0.000 0.524 65 G N 0.237 109.078 108.800 0.069 0.000 2.248 65 G HA2 -0.301 3.672 3.960 0.023 0.000 0.263 65 G HA3 -0.301 3.672 3.960 0.023 0.000 0.263 65 G C -0.816 173.925 174.900 -0.265 0.000 1.082 65 G CA -0.351 44.683 45.100 -0.110 0.000 0.863 65 G HN 0.347 nan 8.290 nan 0.000 0.495 66 Y N -1.191 119.178 120.300 0.115 0.000 2.462 66 Y HA 0.570 5.131 4.550 0.019 0.000 0.346 66 Y C 1.014 177.057 175.900 0.238 0.000 0.976 66 Y CA -1.071 57.128 58.100 0.164 0.000 1.044 66 Y CB 1.500 40.078 38.460 0.196 0.000 1.230 66 Y HN 0.324 nan 8.280 nan 0.000 0.455 67 c N 2.215 120.987 118.600 0.287 0.000 2.463 67 c HA 0.899 5.483 4.570 0.023 0.000 0.380 67 c C 0.929 174.959 174.090 -0.101 0.000 1.264 67 c CA 0.023 56.405 56.329 0.089 0.000 2.161 67 c CB -0.176 42.327 42.510 -0.011 0.000 2.515 67 c HN 1.068 nan 8.230 nan 0.000 0.565 68 G N 1.142 109.668 108.800 -0.457 0.000 2.335 68 G HA2 0.564 4.538 3.960 0.023 0.000 0.291 68 G HA3 0.564 4.538 3.960 0.023 0.000 0.291 68 G C -1.855 172.435 174.900 -1.017 0.000 1.261 68 G CA -0.386 44.105 45.100 -1.014 0.000 0.871 68 G HN 0.415 nan 8.290 nan 0.000 0.491 69 F N -0.181 119.459 119.950 -0.516 0.000 2.643 69 F HA 0.803 5.324 4.527 -0.010 0.000 0.314 69 F C 0.681 176.481 175.800 -0.001 0.000 1.096 69 F CA 0.327 58.246 58.000 -0.135 0.000 0.953 69 F CB 2.181 41.127 39.000 -0.090 0.000 1.345 69 F HN 1.780 nan 8.300 nan 0.000 0.468 70 G N 0.228 109.217 108.800 0.315 0.000 2.662 70 G HA2 0.314 4.287 3.960 0.023 0.000 0.686 70 G HA3 0.314 4.287 3.960 0.023 0.000 0.686 70 G C 0.473 175.523 174.900 0.250 0.000 1.271 70 G CA -0.251 44.993 45.100 0.241 0.000 0.816 70 G HN 1.373 nan 8.290 nan 0.000 0.608 71 A N -0.112 122.808 122.820 0.167 0.000 1.958 71 A HA -0.075 4.258 4.320 0.023 0.000 0.221 71 A C 1.961 179.616 177.584 0.118 0.000 1.178 71 A CA 2.646 54.758 52.037 0.125 0.000 0.642 71 A CB -0.433 18.616 19.000 0.083 0.000 0.816 71 A HN 1.037 nan 8.150 nan 0.000 0.453 72 E N -2.236 118.043 120.200 0.132 0.000 2.516 72 E HA -0.014 4.350 4.350 0.023 0.000 0.199 72 E C 0.705 177.182 176.600 -0.206 0.000 1.069 72 E CA 0.832 57.219 56.400 -0.022 0.000 0.876 72 E CB -0.175 29.476 29.700 -0.082 0.000 0.843 72 E HN 0.885 nan 8.360 nan 0.000 0.530 73 Y N -3.170 117.171 120.300 0.068 0.000 2.820 73 Y HA 0.131 4.701 4.550 0.033 0.000 0.261 73 Y C 1.564 177.488 175.900 0.040 0.000 1.123 73 Y CA -0.185 57.946 58.100 0.052 0.000 1.217 73 Y CB 0.464 38.929 38.460 0.008 0.000 1.432 73 Y HN 0.018 nan 8.280 nan 0.000 0.461 74 c N 0.744 119.477 118.600 0.221 0.000 2.791 74 c HA 0.487 5.070 4.570 0.023 0.000 0.270 74 c C 1.679 175.834 174.090 0.107 0.000 1.257 74 c CA 0.109 56.526 56.329 0.148 0.000 1.699 74 c CB -1.370 41.242 42.510 0.171 0.000 1.904 74 c HN 0.547 nan 8.230 nan 0.000 0.603 75 G N 0.409 109.268 108.800 0.098 0.000 2.630 75 G HA2 0.520 4.493 3.960 0.023 0.000 0.223 75 G HA3 0.520 4.493 3.960 0.023 0.000 0.223 75 G C 0.090 175.019 174.900 0.049 0.000 1.434 75 G CA 0.243 45.384 45.100 0.068 0.000 1.057 75 G HN 0.519 nan 8.290 nan 0.000 0.570 76 A N -1.611 121.230 122.820 0.036 0.000 2.565 76 A HA 0.468 4.801 4.320 0.023 0.000 0.237 76 A C 1.556 179.146 177.584 0.010 0.000 1.053 76 A CA 1.433 53.484 52.037 0.022 0.000 0.755 76 A CB -0.748 18.263 19.000 0.017 0.000 0.980 76 A HN 2.543 nan 8.150 nan 0.000 0.506 77 G N 0.444 109.243 108.800 -0.001 0.000 2.136 77 G HA2 -0.221 3.753 3.960 0.023 0.000 0.242 77 G HA3 -0.221 3.753 3.960 0.023 0.000 0.242 77 G C 0.552 175.444 174.900 -0.012 0.000 0.989 77 G CA 0.305 45.390 45.100 -0.025 0.000 0.682 77 G HN 1.856 nan 8.290 nan 0.000 0.522 78 c N 0.830 119.439 118.600 0.015 0.000 2.629 78 c HA 0.530 5.113 4.570 0.023 0.000 0.410 78 c C 1.936 176.038 174.090 0.020 0.000 1.339 78 c CA 0.530 56.877 56.329 0.031 0.000 1.810 78 c CB 0.159 42.699 42.510 0.051 0.000 2.549 78 c HN 0.642 nan 8.230 nan 0.000 0.589 79 Q N 3.942 123.752 119.800 0.016 0.000 2.042 79 Q HA 0.210 4.564 4.340 0.023 0.000 0.194 79 Q C 1.045 177.052 176.000 0.013 0.000 0.978 79 Q CA 1.056 56.863 55.803 0.006 0.000 0.828 79 Q CB -0.104 28.631 28.738 -0.005 0.000 0.901 79 Q HN 0.889 nan 8.270 nan 0.000 0.461 80 G N -1.123 107.685 108.800 0.013 0.000 2.685 80 G HA2 0.570 4.544 3.960 0.023 0.000 0.298 80 G HA3 0.570 4.544 3.960 0.023 0.000 0.298 80 G C -0.418 174.488 174.900 0.010 0.000 1.277 80 G CA -0.045 45.061 45.100 0.010 0.000 0.986 80 G HN 0.453 nan 8.290 nan 0.000 0.487 81 G N -0.566 108.239 108.800 0.008 0.000 2.582 81 G HA2 0.014 3.988 3.960 0.023 0.000 0.222 81 G HA3 0.014 3.988 3.960 0.023 0.000 0.222 81 G C -2.908 172.011 174.900 0.032 0.000 1.311 81 G CA -0.331 44.773 45.100 0.007 0.000 0.915 81 G HN 0.740 nan 8.290 nan 0.000 0.528 82 P HA 0.426 nan 4.420 nan 0.000 0.231 82 P C 0.364 177.713 177.300 0.081 0.000 1.811 82 P CA -0.490 62.654 63.100 0.074 0.000 1.051 82 P CB -0.228 31.548 31.700 0.126 0.000 1.951 83 c N 1.345 119.983 118.600 0.064 0.000 2.700 83 c HA 0.105 4.688 4.570 0.023 0.000 0.397 83 c C 2.333 176.462 174.090 0.065 0.000 1.301 83 c CA -0.238 56.133 56.329 0.069 0.000 2.219 83 c CB 0.041 42.587 42.510 0.060 0.000 2.699 83 c HN 0.527 nan 8.230 nan 0.000 0.669 84 R N 1.001 121.540 120.500 0.066 0.000 2.153 84 R HA 0.049 4.402 4.340 0.023 0.000 0.218 84 R C 0.832 177.158 176.300 0.043 0.000 1.072 84 R CA 0.852 56.984 56.100 0.053 0.000 0.990 84 R CB -0.181 30.152 30.300 0.054 0.000 0.889 84 R HN 0.785 nan 8.270 nan 0.000 0.452 85 A N 2.007 124.857 122.820 0.051 0.000 2.366 85 A HA 0.116 4.450 4.320 0.023 0.000 0.272 85 A C -0.656 176.974 177.584 0.076 0.000 1.135 85 A CA -0.671 51.399 52.037 0.055 0.000 0.804 85 A CB 0.309 19.344 19.000 0.058 0.000 1.064 85 A HN 0.054 nan 8.150 nan 0.000 0.499 86 D N 0.993 121.439 120.400 0.078 0.000 2.548 86 D HA 0.059 4.712 4.640 0.023 0.000 0.231 86 D C -0.060 176.395 176.300 0.258 0.000 1.142 86 D CA 1.207 55.290 54.000 0.139 0.000 0.866 86 D CB 0.396 41.229 40.800 0.055 0.000 1.190 86 D HN 0.392 nan 8.370 nan 0.000 0.469 87 I N 1.575 122.336 120.570 0.319 0.000 2.355 87 I HA 0.225 4.408 4.170 0.023 0.000 0.288 87 I C 0.879 177.170 176.117 0.290 0.000 0.999 87 I CA -0.716 60.732 61.300 0.247 0.000 1.163 87 I CB 1.027 39.117 38.000 0.150 0.000 1.316 87 I HN 0.212 nan 8.210 nan 0.000 0.454 88 K N 5.068 125.546 120.400 0.131 0.000 2.154 88 K HA 0.715 5.048 4.320 0.023 0.000 0.264 88 K C -0.353 176.215 176.600 -0.052 0.000 1.008 88 K CA -0.317 55.910 56.287 -0.101 0.000 0.937 88 K CB 1.234 33.634 32.500 -0.168 0.000 1.002 88 K HN 0.961 nan 8.250 nan 0.000 0.469 89 c N -2.487 116.054 118.600 -0.098 0.000 3.284 89 c HA 0.933 5.517 4.570 0.023 0.000 0.348 89 c C 1.097 175.154 174.090 -0.054 0.000 1.448 89 c CA 0.064 56.370 56.329 -0.040 0.000 1.223 89 c CB 0.785 43.304 42.510 0.015 0.000 1.588 89 c HN 2.588 nan 8.230 nan 0.000 0.451 90 G N 1.245 110.026 108.800 -0.031 0.000 2.562 90 G HA2 -0.025 3.949 3.960 0.023 0.000 0.250 90 G HA3 -0.025 3.949 3.960 0.023 0.000 0.250 90 G C 0.919 175.796 174.900 -0.039 0.000 1.269 90 G CA 1.067 46.148 45.100 -0.032 0.000 0.919 90 G HN 2.594 nan 8.290 nan 0.000 0.574 91 S N -0.474 115.203 115.700 -0.038 0.000 2.419 91 S HA -0.169 4.314 4.470 0.023 0.000 0.235 91 S C 2.005 176.583 174.600 -0.038 0.000 1.019 91 S CA 2.190 60.370 58.200 -0.033 0.000 0.982 91 S CB -0.268 62.914 63.200 -0.030 0.000 0.789 91 S HN 0.790 nan 8.310 nan 0.000 0.490 92 Q N 1.629 121.397 119.800 -0.054 0.000 2.167 92 Q HA 0.169 4.523 4.340 0.023 0.000 0.202 92 Q C 1.360 177.321 176.000 -0.065 0.000 0.970 92 Q CA 1.352 57.115 55.803 -0.067 0.000 0.855 92 Q CB -0.509 28.157 28.738 -0.119 0.000 0.911 92 Q HN 0.768 nan 8.270 nan 0.000 0.438 93 A N 0.047 122.829 122.820 -0.063 0.000 2.985 93 A HA 0.540 4.873 4.320 0.023 0.000 0.303 93 A C 0.732 178.297 177.584 -0.033 0.000 1.048 93 A CA 0.055 52.062 52.037 -0.049 0.000 1.016 93 A CB -0.160 18.806 19.000 -0.056 0.000 1.118 93 A HN 0.257 nan 8.150 nan 0.000 0.529 94 G N -0.154 108.629 108.800 -0.029 0.000 2.323 94 G HA2 0.145 4.119 3.960 0.023 0.000 0.292 94 G HA3 0.145 4.119 3.960 0.023 0.000 0.292 94 G C 1.335 176.221 174.900 -0.024 0.000 1.040 94 G CA 0.673 45.759 45.100 -0.023 0.000 0.942 94 G HN 2.300 nan 8.290 nan 0.000 0.506 95 G N -1.577 107.207 108.800 -0.026 0.000 2.338 95 G HA2 0.062 4.035 3.960 0.023 0.000 0.296 95 G HA3 0.062 4.035 3.960 0.023 0.000 0.296 95 G C 0.224 175.108 174.900 -0.027 0.000 1.040 95 G CA 1.224 46.309 45.100 -0.026 0.000 1.004 95 G HN 1.750 nan 8.290 nan 0.000 0.509 96 K N -0.142 120.244 120.400 -0.025 0.000 2.183 96 K HA 0.717 5.051 4.320 0.023 0.000 0.274 96 K C 0.799 177.389 176.600 -0.017 0.000 1.009 96 K CA -0.717 55.558 56.287 -0.021 0.000 0.888 96 K CB 0.748 33.238 32.500 -0.017 0.000 1.078 96 K HN 0.484 nan 8.250 nan 0.000 0.459 97 L N 2.919 124.130 121.223 -0.020 0.000 2.375 97 L HA 0.427 4.781 4.340 0.023 0.000 0.271 97 L C 0.197 177.068 176.870 0.001 0.000 1.107 97 L CA -1.024 53.806 54.840 -0.016 0.000 0.806 97 L CB 1.326 43.361 42.059 -0.041 0.000 1.146 97 L HN 0.738 nan 8.230 nan 0.000 0.447 98 c N 3.249 121.860 118.600 0.019 0.000 2.629 98 c HA 0.221 4.804 4.570 0.023 0.000 0.410 98 c C -1.705 172.396 174.090 0.019 0.000 1.339 98 c CA -1.100 55.247 56.329 0.030 0.000 1.810 98 c CB -0.502 42.036 42.510 0.048 0.000 2.549 98 c HN 0.496 nan 8.230 nan 0.000 0.589 99 P HA 0.051 nan 4.420 nan 0.000 0.268 99 P C 0.199 177.510 177.300 0.018 0.000 1.208 99 P CA 0.451 63.558 63.100 0.011 0.000 0.777 99 P CB 0.274 31.980 31.700 0.010 0.000 0.875 100 N N 1.900 120.612 118.700 0.020 0.000 2.727 100 N HA -0.247 4.507 4.740 0.023 0.000 0.249 100 N C -0.416 175.119 175.510 0.042 0.000 1.048 100 N CA 0.527 53.594 53.050 0.028 0.000 0.714 100 N CB -1.525 36.974 38.487 0.021 0.000 0.959 100 N HN 0.622 nan 8.380 nan 0.000 0.544 101 N N -2.183 116.554 118.700 0.063 0.000 2.753 101 N HA -0.210 4.544 4.740 0.023 0.000 0.251 101 N C -0.327 175.231 175.510 0.081 0.000 1.097 101 N CA 0.807 53.922 53.050 0.108 0.000 0.786 101 N CB -0.885 37.676 38.487 0.124 0.000 1.137 101 N HN 0.301 nan 8.380 nan 0.000 0.566 102 L N 1.238 122.491 121.223 0.049 0.000 2.490 102 L HA 0.033 4.386 4.340 0.023 0.000 0.274 102 L C 0.916 177.826 176.870 0.068 0.000 1.201 102 L CA 0.122 54.981 54.840 0.031 0.000 0.869 102 L CB 0.359 42.417 42.059 -0.002 0.000 1.123 102 L HN 0.173 nan 8.230 nan 0.000 0.484 103 c N 2.118 120.769 118.600 0.085 0.000 2.632 103 c HA 0.156 4.739 4.570 0.023 0.000 0.415 103 c C 0.803 175.010 174.090 0.194 0.000 1.332 103 c CA -1.292 55.119 56.329 0.137 0.000 1.874 103 c CB -0.309 42.298 42.510 0.161 0.000 2.596 103 c HN 0.868 nan 8.230 nan 0.000 0.590 104 c N 5.790 124.485 118.600 0.157 0.000 2.373 104 c HA 0.469 5.052 4.570 0.023 0.000 0.354 104 c C 1.175 175.361 174.090 0.160 0.000 1.249 104 c CA -0.183 56.247 56.329 0.169 0.000 1.784 104 c CB -1.541 41.019 42.510 0.084 0.000 2.408 104 c HN 1.105 nan 8.230 nan 0.000 0.542 105 S N 5.009 120.853 115.700 0.242 0.000 2.598 105 S HA 0.037 4.521 4.470 0.023 0.000 0.256 105 S C 1.257 175.822 174.600 -0.059 0.000 1.350 105 S CA 0.246 58.486 58.200 0.067 0.000 0.984 105 S CB 0.511 63.702 63.200 -0.016 0.000 0.930 105 S HN 0.905 nan 8.310 nan 0.000 0.577 106 Q N -0.220 119.421 119.800 -0.264 0.000 2.170 106 Q HA -0.124 4.230 4.340 0.023 0.000 0.203 106 Q C 1.140 176.912 176.000 -0.379 0.000 0.976 106 Q CA 1.406 56.956 55.803 -0.422 0.000 0.858 106 Q CB -0.537 27.771 28.738 -0.717 0.000 0.907 106 Q HN 0.905 nan 8.270 nan 0.000 0.433 107 W N 1.081 122.395 121.300 0.024 0.000 3.180 107 W HA 0.331 5.003 4.660 0.020 0.000 0.254 107 W C 0.765 177.236 176.519 -0.080 0.000 1.318 107 W CA 0.086 57.465 57.345 0.056 0.000 1.608 107 W CB 0.295 29.878 29.460 0.204 0.000 1.124 107 W HN 0.364 nan 8.180 nan 0.000 0.694 108 G N 0.365 109.186 108.800 0.035 0.000 2.248 108 G HA2 -0.279 3.694 3.960 0.023 0.000 0.263 108 G HA3 -0.279 3.694 3.960 0.023 0.000 0.263 108 G C -0.757 173.932 174.900 -0.351 0.000 1.082 108 G CA -0.641 44.365 45.100 -0.155 0.000 0.863 108 G HN 0.144 nan 8.290 nan 0.000 0.495 109 F N -0.853 119.222 119.950 0.210 0.000 2.576 109 F HA 0.612 5.151 4.527 0.021 0.000 0.313 109 F C 0.931 176.954 175.800 0.372 0.000 1.078 109 F CA -1.129 57.038 58.000 0.278 0.000 0.921 109 F CB 1.482 40.690 39.000 0.346 0.000 1.232 109 F HN 0.205 nan 8.300 nan 0.000 0.459 110 c N 1.639 120.506 118.600 0.445 0.000 2.539 110 c HA 0.879 5.462 4.570 0.023 0.000 0.392 110 c C 0.676 174.715 174.090 -0.084 0.000 1.269 110 c CA -0.159 56.302 56.329 0.219 0.000 2.250 110 c CB 0.038 42.613 42.510 0.109 0.000 2.584 110 c HN 1.045 nan 8.230 nan 0.000 0.589 111 G N 1.510 110.098 108.800 -0.353 0.000 2.321 111 G HA2 0.406 4.380 3.960 0.023 0.000 0.298 111 G HA3 0.406 4.380 3.960 0.023 0.000 0.298 111 G C -2.011 172.563 174.900 -0.543 0.000 1.385 111 G CA -0.793 43.724 45.100 -0.973 0.000 0.856 111 G HN 0.643 nan 8.290 nan 0.000 0.584 112 L N 0.320 121.296 121.223 -0.412 0.000 2.346 112 L HA 0.872 5.225 4.340 0.023 0.000 0.274 112 L C 0.678 177.564 176.870 0.027 0.000 1.007 112 L CA 0.006 54.789 54.840 -0.095 0.000 0.818 112 L CB 1.967 43.992 42.059 -0.057 0.000 1.284 112 L HN 1.798 nan 8.230 nan 0.000 0.424 113 G N 0.227 109.113 108.800 0.143 0.000 2.335 113 G HA2 -0.051 3.922 3.960 0.023 0.000 0.592 113 G HA3 -0.051 3.922 3.960 0.023 0.000 0.592 113 G C 0.328 175.351 174.900 0.205 0.000 1.442 113 G CA -0.108 45.101 45.100 0.181 0.000 0.976 113 G HN 0.724 nan 8.290 nan 0.000 0.652 114 S N -0.231 115.549 115.700 0.132 0.000 2.380 114 S HA -0.211 4.272 4.470 0.023 0.000 0.229 114 S C 1.796 176.447 174.600 0.085 0.000 1.043 114 S CA 2.543 60.798 58.200 0.091 0.000 1.038 114 S CB -0.350 62.886 63.200 0.060 0.000 0.872 114 S HN 0.758 nan 8.310 nan 0.000 0.456 115 E N 0.675 120.931 120.200 0.094 0.000 2.118 115 E HA -0.011 4.352 4.350 0.023 0.000 0.195 115 E C 1.535 178.051 176.600 -0.140 0.000 0.992 115 E CA 1.635 58.012 56.400 -0.039 0.000 0.804 115 E CB -0.372 29.262 29.700 -0.110 0.000 0.741 115 E HN 0.763 nan 8.360 nan 0.000 0.458 116 F N -1.479 118.510 119.950 0.065 0.000 2.437 116 F HA 0.058 4.604 4.527 0.032 0.000 0.288 116 F C 1.804 177.628 175.800 0.039 0.000 1.085 116 F CA 0.321 58.361 58.000 0.068 0.000 1.430 116 F CB 0.153 39.201 39.000 0.080 0.000 1.120 116 F HN 0.041 nan 8.300 nan 0.000 0.556 117 c N -0.470 118.257 118.600 0.211 0.000 2.912 117 c HA 0.429 5.012 4.570 0.023 0.000 0.274 117 c C 2.036 176.163 174.090 0.063 0.000 1.248 117 c CA -0.239 56.161 56.329 0.120 0.000 1.694 117 c CB -1.387 41.183 42.510 0.101 0.000 2.024 117 c HN 0.435 nan 8.230 nan 0.000 0.605 118 G N 0.733 109.563 108.800 0.050 0.000 2.529 118 G HA2 0.421 4.395 3.960 0.023 0.000 0.234 118 G HA3 0.421 4.395 3.960 0.023 0.000 0.234 118 G C 0.487 175.382 174.900 -0.009 0.000 1.527 118 G CA 0.394 45.505 45.100 0.018 0.000 1.062 118 G HN 0.538 nan 8.290 nan 0.000 0.558 119 G N -1.964 106.820 108.800 -0.026 0.000 2.391 119 G HA2 0.472 4.445 3.960 0.023 0.000 0.234 119 G HA3 0.472 4.445 3.960 0.023 0.000 0.234 119 G C 1.263 176.107 174.900 -0.092 0.000 1.284 119 G CA 0.746 45.815 45.100 -0.051 0.000 0.873 119 G HN 1.970 nan 8.290 nan 0.000 0.549 120 G N -0.051 108.689 108.800 -0.100 0.000 2.205 120 G HA2 -0.303 3.671 3.960 0.023 0.000 0.261 120 G HA3 -0.303 3.671 3.960 0.023 0.000 0.261 120 G C 1.060 175.894 174.900 -0.110 0.000 0.980 120 G CA 0.672 45.683 45.100 -0.149 0.000 0.632 120 G HN 1.609 nan 8.290 nan 0.000 0.533 121 c N 1.588 120.155 118.600 -0.056 0.000 2.523 121 c HA 0.422 5.006 4.570 0.023 0.000 0.406 121 c C 2.048 176.136 174.090 -0.004 0.000 1.449 121 c CA 1.143 57.468 56.329 -0.007 0.000 1.588 121 c CB -0.070 42.458 42.510 0.030 0.000 2.514 121 c HN 0.640 nan 8.230 nan 0.000 0.606 122 Q N 3.067 122.870 119.800 0.005 0.000 2.226 122 Q HA 0.122 4.475 4.340 0.023 0.000 0.199 122 Q C 1.032 177.047 176.000 0.024 0.000 0.945 122 Q CA 1.124 56.928 55.803 0.001 0.000 0.861 122 Q CB 0.155 28.886 28.738 -0.011 0.000 0.953 122 Q HN 0.931 nan 8.270 nan 0.000 0.490 123 S N -1.876 113.853 115.700 0.048 0.000 2.790 123 S HA 0.736 5.220 4.470 0.023 0.000 0.292 123 S C 0.199 174.864 174.600 0.109 0.000 1.197 123 S CA -0.327 57.912 58.200 0.065 0.000 0.851 123 S CB 1.462 64.677 63.200 0.024 0.000 1.217 123 S HN 0.486 nan 8.310 nan 0.000 0.526 124 G N 0.753 109.645 108.800 0.153 0.000 2.593 124 G HA2 0.288 4.262 3.960 0.023 0.000 0.237 124 G HA3 0.288 4.262 3.960 0.023 0.000 0.237 124 G C 0.392 175.420 174.900 0.212 0.000 1.312 124 G CA -0.030 45.187 45.100 0.195 0.000 0.896 124 G HN 2.079 nan 8.290 nan 0.000 0.574 125 A N -0.511 122.376 122.820 0.111 0.000 2.958 125 A HA 0.480 4.813 4.320 0.023 0.000 0.247 125 A C 1.208 178.802 177.584 0.016 0.000 1.679 125 A CA 0.860 52.904 52.037 0.012 0.000 1.345 125 A CB -1.318 17.677 19.000 -0.008 0.000 1.013 125 A HN 1.569 nan 8.150 nan 0.000 0.641 126 c N 0.606 119.229 118.600 0.038 0.000 2.641 126 c HA 0.129 4.713 4.570 0.023 0.000 0.412 126 c C 2.327 176.423 174.090 0.010 0.000 1.312 126 c CA 0.626 56.977 56.329 0.037 0.000 1.838 126 c CB -0.008 42.527 42.510 0.042 0.000 2.682 126 c HN 0.890 nan 8.230 nan 0.000 0.627 127 S N 1.013 116.725 115.700 0.020 0.000 2.446 127 S HA -0.058 4.425 4.470 0.023 0.000 0.225 127 S C 0.606 175.211 174.600 0.007 0.000 1.016 127 S CA 0.502 58.709 58.200 0.011 0.000 0.943 127 S CB -0.530 62.683 63.200 0.021 0.000 0.786 127 S HN 0.828 nan 8.310 nan 0.000 0.508 128 T N 3.591 118.151 114.554 0.010 0.000 2.751 128 T HA 0.177 4.540 4.350 0.023 0.000 0.290 128 T C -0.424 174.282 174.700 0.010 0.000 0.919 128 T CA -0.099 62.007 62.100 0.009 0.000 1.136 128 T CB 0.575 69.446 68.868 0.006 0.000 0.875 128 T HN 0.160 nan 8.240 nan 0.000 0.532 129 D N 3.655 124.063 120.400 0.013 0.000 2.801 129 D HA 0.065 4.719 4.640 0.023 0.000 0.232 129 D C 0.297 176.615 176.300 0.030 0.000 1.128 129 D CA -0.255 53.757 54.000 0.020 0.000 1.003 129 D CB -0.105 40.711 40.800 0.027 0.000 1.110 129 D HN 0.383 nan 8.370 nan 0.000 0.477 130 K N 2.398 122.815 120.400 0.028 0.000 2.511 130 K HA 0.051 4.384 4.320 0.023 0.000 0.280 130 K C -1.909 174.719 176.600 0.046 0.000 1.008 130 K CA -0.909 55.398 56.287 0.032 0.000 1.050 130 K CB 0.347 32.864 32.500 0.028 0.000 0.889 130 K HN 0.319 nan 8.250 nan 0.000 0.484 131 P HA 0.002 nan 4.420 nan 0.000 0.270 131 P C -0.264 177.072 177.300 0.060 0.000 1.223 131 P CA -0.467 62.669 63.100 0.060 0.000 0.785 131 P CB 0.520 32.250 31.700 0.051 0.000 0.923 132 c N -2.128 116.514 118.600 0.070 0.000 3.285 132 c HA 0.959 5.542 4.570 0.023 0.000 0.320 132 c C 0.460 174.583 174.090 0.056 0.000 1.411 132 c CA 0.324 56.690 56.329 0.062 0.000 1.429 132 c CB 0.894 43.449 42.510 0.075 0.000 1.812 132 c HN 1.011 nan 8.230 nan 0.000 0.454 133 G N -0.049 108.776 108.800 0.042 0.000 2.698 133 G HA2 0.335 4.309 3.960 0.023 0.000 0.225 133 G HA3 0.335 4.309 3.960 0.023 0.000 0.225 133 G C 0.447 175.360 174.900 0.022 0.000 1.345 133 G CA 0.911 46.029 45.100 0.029 0.000 0.871 133 G HN 2.173 nan 8.290 nan 0.000 0.540 134 K N -1.089 119.318 120.400 0.011 0.000 2.063 134 K HA -0.099 4.235 4.320 0.023 0.000 0.208 134 K C 2.044 178.654 176.600 0.017 0.000 1.048 134 K CA 2.548 58.840 56.287 0.009 0.000 0.928 134 K CB -0.785 31.714 32.500 -0.002 0.000 0.713 134 K HN 0.675 nan 8.250 nan 0.000 0.442 135 D N -0.465 119.951 120.400 0.026 0.000 2.392 135 D HA 0.104 4.758 4.640 0.023 0.000 0.228 135 D C 0.627 176.949 176.300 0.036 0.000 1.003 135 D CA 1.096 55.118 54.000 0.037 0.000 0.917 135 D CB 0.225 41.060 40.800 0.058 0.000 0.890 135 D HN 0.515 nan 8.370 nan 0.000 0.532 136 A N -0.550 122.289 122.820 0.032 0.000 2.992 136 A HA 0.549 4.883 4.320 0.023 0.000 0.263 136 A C 1.146 178.743 177.584 0.023 0.000 0.928 136 A CA 0.005 52.060 52.037 0.030 0.000 1.061 136 A CB -0.055 18.967 19.000 0.037 0.000 1.173 136 A HN 0.039 nan 8.150 nan 0.000 0.482 137 G N -0.414 108.397 108.800 0.018 0.000 2.249 137 G HA2 0.109 4.083 3.960 0.023 0.000 0.273 137 G HA3 0.109 4.083 3.960 0.023 0.000 0.273 137 G C 1.541 176.449 174.900 0.012 0.000 1.036 137 G CA 0.932 46.040 45.100 0.013 0.000 0.824 137 G HN 2.329 nan 8.290 nan 0.000 0.504 138 G N -1.103 107.705 108.800 0.014 0.000 2.187 138 G HA2 -0.328 3.645 3.960 0.023 0.000 0.261 138 G HA3 -0.328 3.645 3.960 0.023 0.000 0.261 138 G C 0.533 175.442 174.900 0.015 0.000 1.000 138 G CA 1.341 46.448 45.100 0.012 0.000 0.718 138 G HN 1.425 nan 8.290 nan 0.000 0.519 139 R N -0.122 120.389 120.500 0.019 0.000 2.623 139 R HA 0.429 4.782 4.340 0.023 0.000 0.271 139 R C 0.946 177.263 176.300 0.028 0.000 1.043 139 R CA 0.425 56.538 56.100 0.022 0.000 1.083 139 R CB 0.494 30.809 30.300 0.025 0.000 0.974 139 R HN 0.726 nan 8.270 nan 0.000 0.436 140 V N 1.477 121.406 119.914 0.026 0.000 3.177 140 V HA 0.557 4.690 4.120 0.023 0.000 0.319 140 V C 0.015 176.133 176.094 0.040 0.000 1.125 140 V CA -1.049 61.270 62.300 0.031 0.000 1.029 140 V CB 1.447 33.281 31.823 0.019 0.000 1.119 140 V HN 0.877 nan 8.190 nan 0.000 0.452 141 c N 1.315 119.947 118.600 0.054 0.000 2.345 141 c HA 0.776 5.359 4.570 0.023 0.000 0.369 141 c C 1.210 175.317 174.090 0.029 0.000 1.273 141 c CA 0.432 56.809 56.329 0.081 0.000 2.310 141 c CB 0.890 43.494 42.510 0.158 0.000 2.219 141 c HN 1.228 nan 8.230 nan 0.000 0.587 142 T N -1.347 113.227 114.554 0.033 0.000 2.849 142 T HA 0.316 4.680 4.350 0.023 0.000 0.276 142 T C 0.349 174.830 174.700 -0.365 0.000 0.971 142 T CA -0.149 61.898 62.100 -0.088 0.000 0.949 142 T CB 0.120 68.971 68.868 -0.029 0.000 1.093 142 T HN 0.746 nan 8.240 nan 0.000 0.545 143 N N 0.355 118.802 118.700 -0.422 0.000 2.690 143 N HA -0.265 4.489 4.740 0.023 0.000 0.249 143 N C 0.348 175.519 175.510 -0.566 0.000 1.125 143 N CA 1.252 53.914 53.050 -0.647 0.000 0.794 143 N CB -1.735 35.981 38.487 -1.285 0.000 1.152 143 N HN 0.953 nan 8.380 nan 0.000 0.571 144 N N -2.327 116.176 118.700 -0.327 0.000 2.747 144 N HA -0.230 4.524 4.740 0.023 0.000 0.249 144 N C -1.286 174.168 175.510 -0.093 0.000 1.107 144 N CA 0.707 53.660 53.050 -0.162 0.000 0.707 144 N CB -1.329 37.088 38.487 -0.116 0.000 1.054 144 N HN 0.458 nan 8.380 nan 0.000 0.555 145 Y N -0.001 120.289 120.300 -0.017 0.000 2.411 145 Y HA 0.203 4.765 4.550 0.020 0.000 0.333 145 Y C 1.427 177.324 175.900 -0.005 0.000 1.186 145 Y CA -0.893 57.190 58.100 -0.029 0.000 1.381 145 Y CB 0.482 38.909 38.460 -0.055 0.000 1.273 145 Y HN 0.142 nan 8.280 nan 0.000 0.546 146 c N 2.482 121.195 118.600 0.188 0.000 2.644 146 c HA 0.195 4.778 4.570 0.023 0.000 0.417 146 c C 0.750 174.945 174.090 0.176 0.000 1.304 146 c CA -1.227 55.193 56.329 0.151 0.000 2.035 146 c CB -0.441 42.165 42.510 0.159 0.000 2.673 146 c HN 0.926 nan 8.230 nan 0.000 0.602 147 c N 5.439 124.124 118.600 0.142 0.000 2.265 147 c HA 0.525 5.109 4.570 0.023 0.000 0.332 147 c C 1.052 175.221 174.090 0.131 0.000 1.248 147 c CA -0.304 56.112 56.329 0.145 0.000 1.727 147 c CB -1.348 41.217 42.510 0.091 0.000 2.348 147 c HN 1.097 nan 8.230 nan 0.000 0.519 148 S N 5.753 121.563 115.700 0.183 0.000 2.598 148 S HA 0.093 4.576 4.470 0.023 0.000 0.256 148 S C 1.443 176.022 174.600 -0.035 0.000 1.350 148 S CA -0.103 58.130 58.200 0.054 0.000 0.984 148 S CB 0.574 63.759 63.200 -0.024 0.000 0.930 148 S HN 0.878 nan 8.310 nan 0.000 0.577 149 K N 0.318 120.610 120.400 -0.179 0.000 2.097 149 K HA -0.087 4.247 4.320 0.023 0.000 0.206 149 K C 1.407 177.794 176.600 -0.354 0.000 1.049 149 K CA 1.456 57.530 56.287 -0.355 0.000 0.933 149 K CB -0.416 31.715 32.500 -0.615 0.000 0.717 149 K HN 0.871 nan 8.250 nan 0.000 0.442 150 W N 0.210 121.491 121.300 -0.031 0.000 3.180 150 W HA 0.146 4.819 4.660 0.021 0.000 0.254 150 W C 0.940 177.460 176.519 0.001 0.000 1.318 150 W CA 0.358 57.689 57.345 -0.022 0.000 1.608 150 W CB 0.226 29.662 29.460 -0.041 0.000 1.124 150 W HN 0.385 nan 8.180 nan 0.000 0.694 151 G N 0.603 109.503 108.800 0.166 0.000 2.167 151 G HA2 -0.191 3.782 3.960 0.023 0.000 0.194 151 G HA3 -0.191 3.782 3.960 0.023 0.000 0.194 151 G C -0.282 174.707 174.900 0.148 0.000 1.027 151 G CA -0.203 44.975 45.100 0.130 0.000 0.717 151 G HN 0.040 nan 8.290 nan 0.000 0.501 152 S N -0.912 114.905 115.700 0.194 0.000 2.500 152 S HA 0.655 5.138 4.470 0.023 0.000 0.301 152 S C 0.402 175.183 174.600 0.302 0.000 1.092 152 S CA -0.477 57.864 58.200 0.235 0.000 1.030 152 S CB 1.922 65.293 63.200 0.284 0.000 1.031 152 S HN 0.597 nan 8.310 nan 0.000 0.483 153 c N 2.510 121.207 118.600 0.163 0.000 2.463 153 c HA 0.929 5.513 4.570 0.023 0.000 0.380 153 c C 1.193 175.117 174.090 -0.276 0.000 1.264 153 c CA -0.039 56.322 56.329 0.053 0.000 2.161 153 c CB -0.118 42.425 42.510 0.054 0.000 2.515 153 c HN 1.111 nan 8.230 nan 0.000 0.565 154 G N 1.422 109.903 108.800 -0.531 0.000 2.335 154 G HA2 0.514 4.487 3.960 0.023 0.000 0.291 154 G HA3 0.514 4.487 3.960 0.023 0.000 0.291 154 G C -1.919 172.569 174.900 -0.686 0.000 1.261 154 G CA -0.524 43.895 45.100 -1.135 0.000 0.871 154 G HN 0.613 nan 8.290 nan 0.000 0.491 155 I N 0.768 120.975 120.570 -0.604 0.000 2.534 155 I HA 0.658 4.842 4.170 0.023 0.000 0.286 155 I C 0.259 176.403 176.117 0.046 0.000 1.094 155 I CA -0.026 61.196 61.300 -0.129 0.000 1.055 155 I CB 1.798 39.759 38.000 -0.064 0.000 1.225 155 I HN 1.431 nan 8.210 nan 0.000 0.435 156 G N 5.792 114.706 108.800 0.189 0.000 2.356 156 G HA2 0.133 4.107 3.960 0.023 0.000 0.300 156 G HA3 0.133 4.107 3.960 0.023 0.000 0.300 156 G C -3.021 171.990 174.900 0.184 0.000 1.331 156 G CA -0.634 44.586 45.100 0.200 0.000 0.905 156 G HN 0.286 nan 8.290 nan 0.000 0.587 157 P HA -0.046 nan 4.420 nan 0.000 0.216 157 P C 2.006 179.324 177.300 0.030 0.000 1.153 157 P CA 2.277 65.412 63.100 0.059 0.000 0.858 157 P CB 0.046 31.770 31.700 0.039 0.000 0.789 158 G N -2.839 105.954 108.800 -0.012 0.000 2.534 158 G HA2 -0.197 3.776 3.960 0.023 0.000 0.217 158 G HA3 -0.197 3.776 3.960 0.023 0.000 0.217 158 G C 0.912 175.665 174.900 -0.245 0.000 1.128 158 G CA 0.508 45.518 45.100 -0.149 0.000 0.784 158 G HN 0.265 nan 8.290 nan 0.000 0.542 159 Y N -0.984 119.337 120.300 0.035 0.000 2.422 159 Y HA 0.164 4.728 4.550 0.024 0.000 0.291 159 Y C 2.666 178.580 175.900 0.024 0.000 1.144 159 Y CA 0.275 58.394 58.100 0.032 0.000 1.208 159 Y CB -0.068 38.409 38.460 0.028 0.000 1.195 159 Y HN 0.154 nan 8.280 nan 0.000 0.535 160 c N -0.120 118.593 118.600 0.189 0.000 2.634 160 c HA 0.380 4.964 4.570 0.023 0.000 0.268 160 c C 1.926 176.052 174.090 0.060 0.000 1.322 160 c CA 0.118 56.514 56.329 0.111 0.000 1.737 160 c CB -1.313 41.259 42.510 0.103 0.000 1.976 160 c HN 0.559 nan 8.230 nan 0.000 0.547 161 G N 0.558 109.385 108.800 0.045 0.000 2.514 161 G HA2 0.458 4.431 3.960 0.023 0.000 0.245 161 G HA3 0.458 4.431 3.960 0.023 0.000 0.245 161 G C 0.247 175.143 174.900 -0.006 0.000 1.488 161 G CA 0.374 45.484 45.100 0.016 0.000 1.063 161 G HN 0.580 nan 8.290 nan 0.000 0.557 162 A N -2.072 120.736 122.820 -0.021 0.000 2.531 162 A HA 0.484 4.818 4.320 0.023 0.000 0.236 162 A C 1.605 179.146 177.584 -0.072 0.000 1.062 162 A CA 1.441 53.454 52.037 -0.041 0.000 0.760 162 A CB -0.503 18.472 19.000 -0.042 0.000 0.995 162 A HN 2.518 nan 8.150 nan 0.000 0.501 163 G N -0.070 108.678 108.800 -0.086 0.000 2.195 163 G HA2 -0.253 3.720 3.960 0.023 0.000 0.246 163 G HA3 -0.253 3.720 3.960 0.023 0.000 0.246 163 G C 0.702 175.545 174.900 -0.096 0.000 0.984 163 G CA 0.308 45.330 45.100 -0.131 0.000 0.633 163 G HN 1.696 nan 8.290 nan 0.000 0.525 164 c N 1.867 120.439 118.600 -0.048 0.000 2.592 164 c HA 0.439 5.023 4.570 0.023 0.000 0.408 164 c C 2.043 176.126 174.090 -0.011 0.000 1.436 164 c CA 1.014 57.337 56.329 -0.009 0.000 1.595 164 c CB -0.117 42.404 42.510 0.019 0.000 2.487 164 c HN 0.631 nan 8.230 nan 0.000 0.610 165 Q N 3.067 122.866 119.800 -0.002 0.000 2.297 165 Q HA 0.142 4.496 4.340 0.023 0.000 0.203 165 Q C 0.662 176.667 176.000 0.009 0.000 0.931 165 Q CA 0.753 56.554 55.803 -0.004 0.000 0.885 165 Q CB 0.146 28.881 28.738 -0.005 0.000 0.991 165 Q HN 0.897 nan 8.270 nan 0.000 0.498 166 S N -1.770 113.945 115.700 0.026 0.000 2.615 166 S HA 0.700 5.183 4.470 0.023 0.000 0.268 166 S C -0.158 174.467 174.600 0.041 0.000 1.146 166 S CA -0.483 57.732 58.200 0.026 0.000 0.818 166 S CB 1.631 64.844 63.200 0.022 0.000 1.111 166 S HN 0.489 nan 8.310 nan 0.000 0.465 167 G N -0.022 108.796 108.800 0.030 0.000 2.500 167 G HA2 0.352 4.325 3.960 0.023 0.000 0.209 167 G HA3 0.352 4.325 3.960 0.023 0.000 0.209 167 G C 0.256 175.173 174.900 0.028 0.000 1.283 167 G CA -0.061 45.059 45.100 0.034 0.000 0.960 167 G HN 2.012 nan 8.290 nan 0.000 0.528 168 G N -0.210 108.611 108.800 0.034 0.000 3.197 168 G HA2 0.447 4.421 3.960 0.023 0.000 0.257 168 G HA3 0.447 4.421 3.960 0.023 0.000 0.257 168 G C 0.779 175.703 174.900 0.040 0.000 0.835 168 G CA 0.793 45.910 45.100 0.029 0.000 2.001 168 G HN 1.014 nan 8.290 nan 0.000 0.625 169 c N 0.932 119.553 118.600 0.035 0.000 2.705 169 c HA 0.200 4.784 4.570 0.023 0.000 0.382 169 c C 0.823 174.928 174.090 0.026 0.000 1.322 169 c CA -0.821 55.529 56.329 0.034 0.000 2.290 169 c CB 0.657 43.181 42.510 0.024 0.000 2.650 169 c HN 0.617 nan 8.230 nan 0.000 0.695 170 D N 0.000 120.415 120.400 0.024 0.000 6.856 170 D HA 0.000 4.654 4.640 0.023 0.000 0.175 170 D CA 0.000 54.011 54.000 0.018 0.000 0.868 170 D CB 0.000 40.811 40.800 0.018 0.000 0.688 170 D HN 0.000 nan 8.370 nan 0.000 0.683